E3Docker 2.0

BDBM50434157

E3L055949

Internal ID: BDB055949

Activity data available Local docking-ready structure

Dock with P09874

Structure

/e3_file/ligand_db/generated/BDB055949/BDB055949.sdf

Basic Properties

Compound ID

E3L055949

Internal ID

BDB055949

Molecular formula

C27H23N3O3

Molecular weight

437.499000

Exact mass

437.173942

XLogP

5.9636

TPSA

71.5300

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

IC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

LUYWAGVRXKSNLL-DEOSSOPVSA-N

SMILES

CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)[C@H]1c1ccccc1

Aliases

BDBM50434157 (preferred) 4-[(4s)-5,5-Dimethyl-2-Oxo-4-Phenyl-1,3-Oxazolidin-3-Yl]-N-(Quinolin-8-Yl)benzamide (source_name) BDBM50434157 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P09874	PARP1;ADPRT;PPOL Poly [ADP-ribose] polymerase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50434157	medium ; target=Poly [ADP-ribose] polymerase 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50434157	Open	-	10.1021/jm4000038 PMID: 23701517
PubChem	CID71464718	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)[C@H]1c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055949/BDB055949.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055949/BDB055949.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055949/BDB055949.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055949/BDB055949.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055949/BDB055949.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Poly [ADP-ribose] polymerase 1 P09874 E3 ligase component	BindingDB:BDBM50434157	IC50	>10000 nM	Low	DOI: 10.1021/jm4000038 PMID: 23701517	1